Geometry & MOs

Info

ID:	134016
PubChem CID:	51625892
Reduced:	FN6C26H28 (1)
Stoich.:	AB6C26D28 (1)
Weight, g/mol:	442.228123
ΔH_f, kcal/mol:	112.57
Dipole, Da:	3.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786305
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC=CC=C2)[C@@H](C3=CC=CC=C3)C4=NN=NN4CC5=CC=C(C=C5)F

DOS

IR

Vibrations